CID 2346399

4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
CC1=CC=C(C=C1)C2=NNC(=S)N2C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)16-18-19-17(23)20(16)14-10-13(21-2)8-9-15(14)22-3/h4-10H,1-3H3,(H,19,23)
InChIKey
JOCYNQKJRCKAPP-UHFFFAOYSA-N
Compound name
4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

327.10416 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11144 177.0
[M+Na]+ 350.09338 192.5
[M+NH4]+ 345.13798 184.0
[M+K]+ 366.06732 184.7
[M-H]- 326.09688 181.2
[M+Na-2H]- 348.07883 185.0
[M]+ 327.10361 180.9
[M]- 327.10471 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.